An agent-based approach for modeling molecular self-organization.
basic_science · Level V
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- Record sourced from PubMed, PMID 15625108.
- Also identified by PMC identifier 544319.
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Abstract
Agent-based modeling is a technique currently used to simulate complex systems in computer science and social science. Here, we propose its application to the problem of molecular self-assembly. A system is allowed to evolve from a separated to an aggregated state following a combination of stochastic, deterministic, and adaptive rules. We consider the problem of packing rigid shapes on a lattice to verify that this algorithm produces more nearly optimal aggregates with less computational effort than comparable Monte Carlo simulations.
Medical subject headings
- Computer Simulation
- Models, Molecular